N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase ID: 582999
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1[nH]c(c(c1CCC(=O)NC(C1CC1)c1nccc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H24N4O/c1-11-8-9-19-16(10-11)18(14-4-5-14)20-17(23)7-6-15-12(2)13(3)21-22-15/h8-10,14,18H,4-7H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: JSQQKHSDKNOFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC Traditional name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• Synonyms: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.381455
• LogD (pH = 7.4): 2.4565527
• Log P: 2.4576063
• Molar Refractivity: 90.802 cm^3
• Polarizability: 34.487022 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -1.52
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6